## Source

moldb_createFolders Source.chain

moldb_runScript Source.chain copyFiles
./CanadaMol_Source_copyFiles.sh

moldb_runScript Source.chain parseMol2
./CanadaMol_Source_parsePrmtop.sh

moldb_runScript Source.chain parsePrmtop
./CanadaMol_Source_parsePrmtop.sh

## Table 1

./storeTable1 > storeTable1_run
chmod 777 storeTable1_run
./storeTable1_run


### 3DRISM 

moldb_createFolders 3DRISM.chain
moldb_runScript 3DRISM.chain prepareInput
./CanadaMol_3DRISM_prepareInput.sh
moldb_runScript 3DRISM.chain run3DRISM -p 2
./CanadaMol_3DRISM_run3DRISM.sh

### analyze

moldb_printResults 3DRISM.chain molecule charges,closure HNC.dat
moldb_printResults 3DRISM.chain molecule closure HNC.dat 'charges=yes'
moldb_printResults Source.chain molecule dummy DeltaG_vdw.dat 'dummy=MD_nocharge'

### in octave
echo "path(path,’"$MOLDB_BIN"’);" >> ~/.octaverc
echo "path(path,’"$MOLDB_ROOT/utils"’);" >> ~/.octaverc

octave analyze_all.m


